CID 87615573

Methyl 6-isothiocyanatopyridine-3-carboxylate

Structural Information

Molecular Formula
C8H6N2O2S
SMILES
COC(=O)C1=CN=C(C=C1)N=C=S
InChI
InChI=1S/C8H6N2O2S/c1-12-8(11)6-2-3-7(9-4-6)10-5-13/h2-4H,1H3
InChIKey
MZNZAHMGUKUSBB-UHFFFAOYSA-N
Compound name
methyl 6-isothiocyanatopyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

194.015 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.022276 137.8
[M+Na]+ 217.004218 147.0
[M-H]- 193.007724 142.1
[M+NH4]+ 212.048823 157.0
[M+K]+ 232.978158 144.5
[M+H-H2O]+ 177.012260 130.9
[M+HCOO]- 239.013201 158.6
[M+CH3COO]- 253.028851 184.2
[M+Na-2H]- 214.989666 142.2
[M]+ 194.01445142 141.4
[M]- 194.01554858 141.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe